GENERAL INFO

Title: 000240365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O5S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1241.32803669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1312 -2.8142 -5.0843 6.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8552 -90.8976 -102.2839 30.3362 -12.5994 -2.6757

JOB |

Energies

Energy Value Units
SCF Done: -1241.32799017 Eh
Zero-point correction 0.146783 Eh
Thermal correction to Energy 0.163342 Eh
Thermal correction to Enthalpy 0.164287 Eh
Thermal correction to Gibbs Free Energy 0.100585 Eh
Sum of electronic and zero-point Energies -1241.181208 Eh
Sum of electronic and thermal Energies -1241.164648 Eh
Sum of electronic and thermal Enthalpies -1241.163704 Eh
Sum of electronic and thermal Free Energies -1241.227405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6696 -1.8317 -5.2752 6.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5641 -99.8277 -102.0687 33.1009 -7.8932 -1.9836

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